REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cd4_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKVVLGKKGD TVELTcTASQ KKSIQFHWKN SNQIKILGNQ GSFLTKGPSK DATA SEQUENCE LNDRADSRRS LWDQGNFPLI IKNLKIEDSD TYIcEVEDQK EEVQLLVFGL DATA SEQUENCE TANSDTHLLQ GQSLTLTLES PPGSSPSVQc RSPRGKNIQG GKTLSVSQLE DATA SEQUENCE LQDSGTWTcT VLQNQKKVEF KIDIVVLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.631 176.600 0.051 0.000 0.988 1 K CA 0.000 56.313 56.287 0.043 0.000 0.838 1 K CB 0.000 32.524 32.500 0.041 0.000 1.064 2 K N 2.447 122.885 120.400 0.063 0.000 2.298 2 K HA 0.342 4.662 4.320 -0.001 0.000 0.280 2 K C -1.133 175.511 176.600 0.074 0.000 1.032 2 K CA -0.430 55.897 56.287 0.068 0.000 0.958 2 K CB 1.530 34.078 32.500 0.081 0.000 0.978 2 K HN 0.159 nan 8.250 nan 0.000 0.472 3 V N 5.389 125.342 119.914 0.066 0.000 2.384 3 V HA 0.294 4.413 4.120 -0.001 0.000 0.287 3 V C -0.715 175.417 176.094 0.062 0.000 1.020 3 V CA -0.844 61.496 62.300 0.067 0.000 0.850 3 V CB 1.629 33.491 31.823 0.065 0.000 0.987 3 V HN 0.581 nan 8.190 nan 0.000 0.436 4 V N 6.643 126.593 119.914 0.058 0.000 2.513 4 V HA 0.525 4.645 4.120 -0.001 0.000 0.299 4 V C -0.181 175.925 176.094 0.019 0.000 1.035 4 V CA -0.605 61.719 62.300 0.040 0.000 0.889 4 V CB 1.887 33.732 31.823 0.035 0.000 0.988 4 V HN 0.617 nan 8.190 nan 0.000 0.440 5 L N 3.821 125.058 121.223 0.023 0.000 2.317 5 L HA 0.879 5.219 4.340 -0.001 0.000 0.281 5 L C 0.602 177.464 176.870 -0.013 0.000 1.024 5 L CA -0.206 54.642 54.840 0.012 0.000 0.810 5 L CB 1.715 43.852 42.059 0.130 0.000 1.240 5 L HN 0.784 nan 8.230 nan 0.000 0.427 6 G N 1.695 110.462 108.800 -0.054 0.000 2.630 6 G HA2 0.647 4.607 3.960 -0.001 0.000 0.296 6 G HA3 0.647 4.607 3.960 -0.001 0.000 0.296 6 G C -1.444 173.458 174.900 0.003 0.000 1.285 6 G CA -0.646 44.432 45.100 -0.037 0.000 0.958 6 G HN 0.459 nan 8.290 nan 0.000 0.479 7 K N 0.903 121.303 120.400 -0.000 0.000 2.244 7 K HA 0.320 4.640 4.320 -0.001 0.000 0.260 7 K C 0.037 176.703 176.600 0.110 0.000 0.951 7 K CA -0.755 55.578 56.287 0.077 0.000 0.826 7 K CB 2.208 34.672 32.500 -0.061 0.000 1.108 7 K HN 0.330 nan 8.250 nan 0.000 0.433 8 K N 1.096 121.603 120.400 0.179 0.000 2.548 8 K HA -0.186 4.134 4.320 -0.001 0.000 0.277 8 K C 0.836 177.490 176.600 0.091 0.000 1.001 8 K CA 1.775 58.134 56.287 0.120 0.000 1.102 8 K CB 0.039 32.623 32.500 0.140 0.000 0.848 8 K HN 0.934 nan 8.250 nan 0.000 0.487 9 G N 2.823 111.654 108.800 0.051 0.000 2.212 9 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.266 9 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.266 9 G C 0.139 175.054 174.900 0.024 0.000 0.978 9 G CA 0.572 45.694 45.100 0.037 0.000 0.632 9 G HN 0.700 nan 8.290 nan 0.000 0.537 10 D N -0.169 120.242 120.400 0.019 0.000 2.529 10 D HA 0.706 5.345 4.640 -0.001 0.000 0.273 10 D C 0.450 176.740 176.300 -0.017 0.000 1.197 10 D CA 0.275 54.274 54.000 -0.001 0.000 1.070 10 D CB 0.997 41.791 40.800 -0.011 0.000 1.134 10 D HN 0.031 nan 8.370 nan 0.000 0.590 11 T N 0.093 114.630 114.554 -0.028 0.000 2.855 11 T HA 0.572 4.921 4.350 -0.001 0.000 0.281 11 T C -0.386 174.281 174.700 -0.054 0.000 1.007 11 T CA -0.689 61.386 62.100 -0.042 0.000 1.009 11 T CB 1.291 70.135 68.868 -0.040 0.000 0.983 11 T HN 0.261 nan 8.240 nan 0.000 0.455 12 V N 0.175 120.044 119.914 -0.076 0.000 3.046 12 V HA 0.804 4.923 4.120 -0.001 0.000 0.316 12 V C -0.727 175.304 176.094 -0.106 0.000 1.104 12 V CA -1.119 61.131 62.300 -0.083 0.000 1.006 12 V CB 2.061 33.828 31.823 -0.092 0.000 1.058 12 V HN 0.919 nan 8.190 nan 0.000 0.440 13 E N 1.728 121.874 120.200 -0.090 0.000 2.220 13 E HA 0.545 4.895 4.350 -0.001 0.000 0.256 13 E C -1.887 174.663 176.600 -0.083 0.000 0.881 13 E CA -0.760 55.583 56.400 -0.096 0.000 0.766 13 E CB 1.698 31.364 29.700 -0.055 0.000 1.187 13 E HN 0.683 nan 8.360 nan 0.000 0.419 14 L N 3.832 124.966 121.223 -0.148 0.000 2.292 14 L HA 0.347 4.687 4.340 -0.001 0.000 0.284 14 L C 0.497 177.415 176.870 0.079 0.000 1.065 14 L CA -0.141 54.657 54.840 -0.070 0.000 0.806 14 L CB 1.318 43.235 42.059 -0.237 0.000 1.175 14 L HN 0.613 nan 8.230 nan 0.000 0.431 15 T N -0.938 113.723 114.554 0.178 0.000 2.934 15 T HA 0.560 4.910 4.350 -0.001 0.000 0.283 15 T C -0.278 174.624 174.700 0.336 0.000 1.005 15 T CA -0.731 61.500 62.100 0.218 0.000 1.041 15 T CB 1.522 70.461 68.868 0.118 0.000 1.042 15 T HN 0.640 nan 8.240 nan 0.000 0.505 16 c N 2.734 121.510 118.600 0.294 0.000 2.892 16 c HA 0.580 5.150 4.570 -0.001 0.000 0.360 16 c C -0.398 173.813 174.090 0.201 0.000 1.054 16 c CA -0.280 56.197 56.329 0.246 0.000 1.326 16 c CB -0.315 42.366 42.510 0.285 0.000 1.806 16 c HN 1.075 nan 8.230 nan 0.000 0.490 17 T N 4.563 119.191 114.554 0.125 0.000 2.794 17 T HA 0.790 5.139 4.350 -0.001 0.000 0.280 17 T C 0.295 175.061 174.700 0.111 0.000 0.987 17 T CA 0.053 62.205 62.100 0.086 0.000 0.993 17 T CB 1.649 70.541 68.868 0.040 0.000 0.939 17 T HN 1.016 nan 8.240 nan 0.000 0.449 18 A N 2.538 125.454 122.820 0.160 0.000 2.793 18 A HA 0.937 5.257 4.320 -0.001 0.000 0.236 18 A C 0.350 177.986 177.584 0.088 0.000 1.242 18 A CA -0.598 51.514 52.037 0.126 0.000 0.885 18 A CB 1.018 20.123 19.000 0.175 0.000 1.436 18 A HN 0.670 nan 8.150 nan 0.000 0.483 19 S N -0.830 114.909 115.700 0.065 0.000 2.561 19 S HA 0.446 4.916 4.470 -0.001 0.000 0.282 19 S C -0.959 173.674 174.600 0.056 0.000 1.123 19 S CA 0.324 58.551 58.200 0.046 0.000 1.011 19 S CB 0.259 63.474 63.200 0.025 0.000 1.244 19 S HN 1.129 nan 8.310 nan 0.000 0.503 20 Q N 1.196 121.019 119.800 0.038 0.000 2.423 20 Q HA -0.209 4.130 4.340 -0.001 0.000 0.368 20 Q C -0.535 175.499 176.000 0.057 0.000 1.371 20 Q CA 0.556 56.384 55.803 0.042 0.000 1.106 20 Q CB -1.771 26.992 28.738 0.042 0.000 1.263 20 Q HN 0.590 nan 8.270 nan 0.000 0.325 21 K N 2.477 122.897 120.400 0.035 0.000 2.264 21 K HA -0.087 4.233 4.320 -0.001 0.000 0.262 21 K C 0.033 176.657 176.600 0.040 0.000 1.247 21 K CA 0.971 57.270 56.287 0.020 0.000 1.248 21 K CB 0.043 32.542 32.500 -0.001 0.000 0.825 21 K HN 0.696 nan 8.250 nan 0.000 0.468 22 K N 1.454 121.901 120.400 0.080 0.000 2.636 22 K HA 0.034 4.353 4.320 -0.001 0.000 0.268 22 K C -1.214 175.513 176.600 0.211 0.000 0.958 22 K CA -0.613 55.741 56.287 0.112 0.000 0.875 22 K CB 0.346 32.901 32.500 0.091 0.000 1.382 22 K HN 0.201 nan 8.250 nan 0.000 0.405 23 S N 3.970 119.815 115.700 0.242 0.000 3.570 23 S HA 0.076 4.546 4.470 -0.001 0.000 0.259 23 S C 0.948 175.710 174.600 0.270 0.000 1.150 23 S CA -0.395 58.034 58.200 0.381 0.000 1.139 23 S CB -1.110 62.360 63.200 0.450 0.000 1.624 23 S HN 0.534 nan 8.310 nan 0.000 0.525 24 I N 0.662 121.373 120.570 0.236 0.000 4.575 24 I HA 0.358 4.528 4.170 -0.001 0.000 0.212 24 I C 0.207 176.336 176.117 0.021 0.000 1.552 24 I CA -1.053 60.309 61.300 0.104 0.000 1.147 24 I CB 0.927 38.973 38.000 0.076 0.000 1.680 24 I HN 0.329 nan 8.210 nan 0.000 0.682 25 Q N 0.981 120.740 119.800 -0.068 0.000 2.290 25 Q HA 0.446 4.785 4.340 -0.001 0.000 0.259 25 Q C -1.390 174.469 176.000 -0.235 0.000 0.941 25 Q CA -0.441 55.280 55.803 -0.137 0.000 0.912 25 Q CB 1.223 29.872 28.738 -0.148 0.000 1.244 25 Q HN 0.415 nan 8.270 nan 0.000 0.441 26 F N 1.642 121.269 119.950 -0.539 0.000 2.686 26 F HA 0.703 5.229 4.527 -0.001 0.000 0.311 26 F C -1.722 173.820 175.800 -0.430 0.000 1.128 26 F CA -0.817 56.799 58.000 -0.640 0.000 0.946 26 F CB 1.213 39.591 39.000 -1.036 0.000 1.336 26 F HN 0.723 nan 8.300 nan 0.000 0.457 27 H N -1.495 117.207 119.070 -0.613 0.000 3.042 27 H HA 0.466 5.021 4.556 -0.001 0.000 0.346 27 H C -2.551 172.618 175.328 -0.265 0.000 1.294 27 H CA -1.370 54.327 56.048 -0.585 0.000 1.141 27 H CB 1.458 31.004 29.762 -0.360 0.000 1.872 27 H HN 0.765 nan 8.280 nan 0.000 0.541 28 W N 2.432 123.743 121.300 0.018 0.000 2.532 28 W HA 0.413 5.073 4.660 -0.001 0.000 0.321 28 W C -0.531 175.970 176.519 -0.030 0.000 1.037 28 W CA -0.459 56.928 57.345 0.070 0.000 1.220 28 W CB 1.982 31.509 29.460 0.111 0.000 1.361 28 W HN 0.560 nan 8.180 nan 0.000 0.468 29 K N 1.947 122.455 120.400 0.180 0.000 2.346 29 K HA 0.631 4.951 4.320 -0.001 0.000 0.238 29 K C -0.258 176.456 176.600 0.191 0.000 1.039 29 K CA -1.143 55.192 56.287 0.079 0.000 0.861 29 K CB 1.127 33.559 32.500 -0.113 0.000 1.278 29 K HN 0.414 nan 8.250 nan 0.000 0.460 30 N N -1.125 117.622 118.700 0.080 0.000 2.725 30 N HA 0.056 4.796 4.740 -0.001 0.000 0.312 30 N C 0.737 176.195 175.510 -0.088 0.000 1.295 30 N CA -0.304 52.717 53.050 -0.049 0.000 0.914 30 N CB 0.243 38.661 38.487 -0.114 0.000 1.177 30 N HN 0.620 nan 8.380 nan 0.000 0.601 31 S N -0.512 115.093 115.700 -0.158 0.000 2.374 31 S HA -0.231 4.238 4.470 -0.001 0.000 0.227 31 S C 0.846 175.406 174.600 -0.067 0.000 1.037 31 S CA 1.400 59.536 58.200 -0.106 0.000 1.024 31 S CB -1.187 61.938 63.200 -0.125 0.000 0.861 31 S HN 0.702 nan 8.310 nan 0.000 0.456 32 N N 1.789 120.452 118.700 -0.062 0.000 2.485 32 N HA 0.095 4.834 4.740 -0.001 0.000 0.199 32 N C -0.406 175.080 175.510 -0.040 0.000 1.236 32 N CA 0.229 53.253 53.050 -0.043 0.000 0.852 32 N CB -0.107 38.358 38.487 -0.036 0.000 1.018 32 N HN 0.307 nan 8.380 nan 0.000 0.457 33 Q N -0.640 119.133 119.800 -0.046 0.000 2.480 33 Q HA -0.212 4.128 4.340 -0.001 0.000 0.265 33 Q C -0.570 175.394 176.000 -0.061 0.000 1.072 33 Q CA 0.797 56.567 55.803 -0.055 0.000 1.018 33 Q CB -1.974 26.735 28.738 -0.048 0.000 1.433 33 Q HN 0.564 nan 8.270 nan 0.000 0.513 34 I N 1.504 122.048 120.570 -0.042 0.000 2.379 34 I HA 0.052 4.222 4.170 -0.001 0.000 0.290 34 I C 1.056 177.148 176.117 -0.041 0.000 1.063 34 I CA 0.215 61.495 61.300 -0.033 0.000 1.351 34 I CB 0.501 38.495 38.000 -0.009 0.000 1.410 34 I HN -0.177 nan 8.210 nan 0.000 0.505 35 K N 6.561 126.910 120.400 -0.085 0.000 2.412 35 K HA 0.146 4.466 4.320 -0.001 0.000 0.284 35 K C 0.838 177.427 176.600 -0.018 0.000 1.046 35 K CA -0.032 56.186 56.287 -0.115 0.000 0.999 35 K CB 0.915 33.312 32.500 -0.171 0.000 0.941 35 K HN 0.602 nan 8.250 nan 0.000 0.474 36 I N 3.414 124.012 120.570 0.047 0.000 2.494 36 I HA -0.080 4.090 4.170 -0.001 0.000 0.250 36 I C 0.687 176.838 176.117 0.057 0.000 1.112 36 I CA 0.670 62.013 61.300 0.072 0.000 1.438 36 I CB -0.438 37.633 38.000 0.119 0.000 1.111 36 I HN 0.472 nan 8.210 nan 0.000 0.431 37 L N -1.814 119.456 121.223 0.078 0.000 2.710 37 L HA 0.897 5.237 4.340 -0.001 0.000 0.260 37 L C -0.891 175.957 176.870 -0.036 0.000 0.993 37 L CA -0.404 54.470 54.840 0.057 0.000 0.877 37 L CB 1.498 43.619 42.059 0.103 0.000 1.461 37 L HN 0.015 nan 8.230 nan 0.000 0.413 38 G N 0.412 109.101 108.800 -0.185 0.000 2.488 38 G HA2 0.464 4.424 3.960 -0.001 0.000 0.301 38 G HA3 0.464 4.424 3.960 -0.001 0.000 0.301 38 G C -2.121 172.468 174.900 -0.519 0.000 1.339 38 G CA -0.451 44.278 45.100 -0.619 0.000 0.803 38 G HN 1.111 nan 8.290 nan 0.000 0.482 39 N N -0.182 118.139 118.700 -0.631 0.000 2.400 39 N HA 0.395 5.135 4.740 -0.001 0.000 0.288 39 N C -0.758 174.736 175.510 -0.027 0.000 1.024 39 N CA -0.613 52.318 53.050 -0.199 0.000 0.894 39 N CB 2.543 40.923 38.487 -0.178 0.000 1.173 39 N HN 0.659 nan 8.380 nan 0.000 0.487 40 Q N 1.912 121.788 119.800 0.127 0.000 2.368 40 Q HA 0.449 4.789 4.340 -0.001 0.000 0.256 40 Q C 0.875 177.034 176.000 0.265 0.000 0.980 40 Q CA 0.052 55.942 55.803 0.145 0.000 0.887 40 Q CB 0.441 29.266 28.738 0.145 0.000 1.221 40 Q HN 0.902 nan 8.270 nan 0.000 0.458 41 G N 3.062 111.982 108.800 0.200 0.000 2.602 41 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.310 41 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.310 41 G C 0.343 175.450 174.900 0.344 0.000 1.183 41 G CA 0.494 45.760 45.100 0.276 0.000 0.979 41 G HN 1.104 nan 8.290 nan 0.000 0.545 42 S N -0.082 115.921 115.700 0.505 0.000 2.754 42 S HA 0.671 5.141 4.470 -0.001 0.000 0.247 42 S C -0.172 174.195 174.600 -0.388 0.000 1.031 42 S CA -0.267 58.015 58.200 0.136 0.000 1.014 42 S CB 0.300 63.528 63.200 0.046 0.000 0.918 42 S HN 0.496 nan 8.310 nan 0.000 0.519 43 F N 1.166 121.275 119.950 0.265 0.000 2.523 43 F HA 0.652 5.179 4.527 -0.001 0.000 0.329 43 F C -0.221 175.776 175.800 0.330 0.000 1.061 43 F CA -1.650 56.493 58.000 0.239 0.000 0.967 43 F CB 1.035 40.117 39.000 0.138 0.000 1.218 43 F HN 0.034 nan 8.300 nan 0.000 0.480 44 L N 2.223 123.659 121.223 0.355 0.000 2.276 44 L HA 0.585 4.925 4.340 -0.001 0.000 0.286 44 L C -0.065 176.949 176.870 0.240 0.000 1.061 44 L CA 0.105 55.170 54.840 0.376 0.000 0.807 44 L CB 0.697 42.975 42.059 0.365 0.000 1.177 44 L HN 0.732 nan 8.230 nan 0.000 0.429 45 T N 1.759 116.413 114.554 0.167 0.000 2.841 45 T HA 0.562 4.911 4.350 -0.001 0.000 0.283 45 T C -0.482 174.267 174.700 0.081 0.000 1.000 45 T CA -0.950 61.218 62.100 0.114 0.000 0.977 45 T CB 1.314 70.231 68.868 0.082 0.000 0.979 45 T HN 0.582 nan 8.240 nan 0.000 0.446 46 K N 2.065 122.507 120.400 0.070 0.000 2.394 46 K HA 0.563 4.882 4.320 -0.001 0.000 0.260 46 K C 0.576 177.198 176.600 0.036 0.000 0.967 46 K CA -0.875 55.444 56.287 0.052 0.000 0.855 46 K CB 2.028 34.561 32.500 0.055 0.000 1.101 46 K HN 0.870 nan 8.250 nan 0.000 0.433 47 G N 2.671 111.486 108.800 0.025 0.000 2.621 47 G HA2 0.286 4.246 3.960 -0.001 0.000 0.271 47 G HA3 0.286 4.246 3.960 -0.001 0.000 0.271 47 G C -2.440 172.471 174.900 0.017 0.000 1.236 47 G CA -1.101 44.009 45.100 0.017 0.000 0.958 47 G HN 0.291 nan 8.290 nan 0.000 0.512 48 P HA 0.273 nan 4.420 nan 0.000 0.280 48 P C -0.451 176.857 177.300 0.013 0.000 1.300 48 P CA -0.235 62.872 63.100 0.013 0.000 0.785 48 P CB 1.086 32.791 31.700 0.010 0.000 0.874 49 S N 2.022 117.732 115.700 0.017 0.000 2.671 49 S HA 0.369 4.839 4.470 -0.001 0.000 0.277 49 S C 1.036 175.649 174.600 0.021 0.000 1.165 49 S CA -0.823 57.389 58.200 0.020 0.000 0.822 49 S CB 1.499 64.716 63.200 0.029 0.000 1.150 49 S HN 0.354 nan 8.310 nan 0.000 0.479 50 K N -0.396 120.018 120.400 0.025 0.000 2.280 50 K HA 0.000 4.320 4.320 -0.001 0.000 0.202 50 K C 0.694 177.308 176.600 0.024 0.000 1.047 50 K CA 1.249 57.550 56.287 0.023 0.000 0.942 50 K CB -0.543 31.973 32.500 0.026 0.000 0.739 50 K HN 0.448 nan 8.250 nan 0.000 0.457 51 L N 1.766 123.006 121.223 0.029 0.000 2.640 51 L HA 0.096 4.436 4.340 -0.001 0.000 0.230 51 L C 1.866 178.741 176.870 0.008 0.000 1.123 51 L CA 0.279 55.129 54.840 0.017 0.000 0.900 51 L CB -0.480 41.589 42.059 0.018 0.000 1.146 51 L HN 0.300 nan 8.230 nan 0.000 0.484 52 N N 1.357 120.066 118.700 0.015 0.000 2.073 52 N HA -0.275 4.465 4.740 -0.001 0.000 0.199 52 N C 0.921 176.438 175.510 0.012 0.000 1.023 52 N CA 2.263 55.323 53.050 0.016 0.000 0.880 52 N CB 0.110 38.608 38.487 0.018 0.000 1.052 52 N HN 0.506 nan 8.380 nan 0.000 0.449 53 D N -0.818 119.587 120.400 0.009 0.000 2.349 53 D HA -0.032 4.608 4.640 -0.001 0.000 0.224 53 D C 1.134 177.434 176.300 0.000 0.000 1.029 53 D CA 0.410 54.415 54.000 0.008 0.000 0.879 53 D CB -0.315 40.490 40.800 0.008 0.000 0.906 53 D HN 0.348 nan 8.370 nan 0.000 0.528 54 R N -0.409 120.087 120.500 -0.007 0.000 2.476 54 R HA 0.468 4.807 4.340 -0.001 0.000 0.276 54 R C 0.395 176.673 176.300 -0.036 0.000 0.941 54 R CA -0.079 56.010 56.100 -0.019 0.000 1.088 54 R CB 1.116 31.405 30.300 -0.019 0.000 1.216 54 R HN 0.109 nan 8.270 nan 0.000 0.533 55 A N 0.753 123.552 122.820 -0.034 0.000 2.261 55 A HA 0.601 4.920 4.320 -0.001 0.000 0.323 55 A C -0.715 176.855 177.584 -0.023 0.000 1.107 55 A CA -0.228 51.775 52.037 -0.058 0.000 0.883 55 A CB 1.200 20.160 19.000 -0.067 0.000 1.251 55 A HN 0.080 nan 8.150 nan 0.000 0.502 56 D N -2.253 118.134 120.400 -0.022 0.000 2.871 56 D HA 0.509 5.148 4.640 -0.001 0.000 0.330 56 D C -0.833 175.512 176.300 0.075 0.000 1.364 56 D CA 0.453 54.475 54.000 0.038 0.000 0.759 56 D CB 0.872 41.681 40.800 0.015 0.000 1.325 56 D HN 0.651 nan 8.370 nan 0.000 0.452 57 S N -1.095 114.694 115.700 0.149 0.000 2.819 57 S HA 0.723 5.193 4.470 -0.001 0.000 0.299 57 S C -1.530 173.148 174.600 0.129 0.000 1.192 57 S CA -0.547 57.790 58.200 0.229 0.000 0.847 57 S CB 1.145 64.684 63.200 0.566 0.000 1.224 57 S HN 0.337 nan 8.310 nan 0.000 0.537 58 R N 1.272 121.833 120.500 0.102 0.000 2.310 58 R HA 0.425 4.765 4.340 -0.001 0.000 0.316 58 R C 0.956 177.046 176.300 -0.351 0.000 1.004 58 R CA -0.377 55.670 56.100 -0.088 0.000 0.900 58 R CB 0.913 31.165 30.300 -0.080 0.000 1.152 58 R HN 0.509 nan 8.270 nan 0.000 0.513 59 R N 0.247 120.371 120.500 -0.627 0.000 2.120 59 R HA -0.139 4.201 4.340 -0.001 0.000 0.234 59 R C 1.844 177.602 176.300 -0.904 0.000 1.123 59 R CA 1.982 57.272 56.100 -1.350 0.000 0.975 59 R CB 0.037 29.697 30.300 -1.067 0.000 0.866 59 R HN 0.560 nan 8.270 nan 0.000 0.446 60 S N 0.760 116.171 115.700 -0.482 0.000 2.419 60 S HA -0.087 4.383 4.470 -0.001 0.000 0.233 60 S C 1.857 176.300 174.600 -0.261 0.000 1.016 60 S CA 0.908 58.923 58.200 -0.308 0.000 0.974 60 S CB -0.292 62.785 63.200 -0.205 0.000 0.786 60 S HN 0.268 nan 8.310 nan 0.000 0.492 61 L N -0.991 120.062 121.223 -0.284 0.000 2.492 61 L HA 0.121 4.461 4.340 -0.001 0.000 0.223 61 L C 2.216 178.972 176.870 -0.190 0.000 1.132 61 L CA 0.132 54.853 54.840 -0.198 0.000 0.850 61 L CB -0.598 41.367 42.059 -0.157 0.000 0.966 61 L HN 0.328 nan 8.230 nan 0.000 0.454 62 W N 1.140 122.260 121.300 -0.300 0.000 2.338 62 W HA -0.179 4.481 4.660 0.000 0.000 0.304 62 W C 2.134 178.488 176.519 -0.274 0.000 1.212 62 W CA 0.434 57.533 57.345 -0.410 0.000 1.264 62 W CB -1.014 28.401 29.460 -0.075 0.000 1.142 62 W HN 0.250 nan 8.180 nan 0.000 0.512 63 D N -0.357 120.059 120.400 0.026 0.000 2.265 63 D HA -0.153 4.487 4.640 -0.001 0.000 0.208 63 D C 1.427 177.705 176.300 -0.037 0.000 0.977 63 D CA 1.176 55.183 54.000 0.012 0.000 0.871 63 D CB -0.369 40.425 40.800 -0.010 0.000 0.925 63 D HN 0.418 nan 8.370 nan 0.000 0.485 64 Q N -0.537 119.204 119.800 -0.097 0.000 2.246 64 Q HA 0.285 4.624 4.340 -0.001 0.000 0.202 64 Q C 0.810 176.722 176.000 -0.147 0.000 0.883 64 Q CA 0.127 55.871 55.803 -0.099 0.000 0.952 64 Q CB 0.934 29.612 28.738 -0.101 0.000 1.078 64 Q HN 0.208 nan 8.270 nan 0.000 0.493 65 G N 1.817 110.478 108.800 -0.232 0.000 2.160 65 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.244 65 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.244 65 G C -0.383 174.147 174.900 -0.616 0.000 1.022 65 G CA -0.187 44.737 45.100 -0.294 0.000 0.741 65 G HN 0.344 nan 8.290 nan 0.000 0.508 66 N N -0.544 117.598 118.700 -0.930 0.000 2.314 66 N HA 0.640 5.379 4.740 -0.001 0.000 0.294 66 N C -1.136 173.812 175.510 -0.935 0.000 1.029 66 N CA -0.464 52.185 53.050 -0.669 0.000 0.845 66 N CB 1.130 39.462 38.487 -0.258 0.000 1.321 66 N HN 0.040 nan 8.380 nan 0.000 0.481 67 F N 1.840 121.736 119.950 -0.090 0.000 2.622 67 F HA 0.324 4.851 4.527 -0.000 0.000 0.338 67 F C -2.148 173.773 175.800 0.201 0.000 1.334 67 F CA -1.704 56.137 58.000 -0.265 0.000 1.179 67 F CB 1.029 39.416 39.000 -1.022 0.000 1.471 67 F HN 0.174 nan 8.300 nan 0.000 0.576 68 P HA 0.142 nan 4.420 nan 0.000 0.272 68 P C -0.705 176.667 177.300 0.120 0.000 1.223 68 P CA -0.290 62.963 63.100 0.256 0.000 0.784 68 P CB 1.829 33.593 31.700 0.108 0.000 0.923 69 L N 3.192 124.201 121.223 -0.356 0.000 2.305 69 L HA 0.495 4.835 4.340 -0.001 0.000 0.284 69 L C -0.820 175.801 176.870 -0.416 0.000 1.013 69 L CA -0.534 53.894 54.840 -0.686 0.000 0.819 69 L CB 0.301 41.374 42.059 -1.643 0.000 1.227 69 L HN 0.223 nan 8.230 nan 0.000 0.417 70 I N 6.182 126.611 120.570 -0.235 0.000 2.377 70 I HA 0.431 4.601 4.170 -0.001 0.000 0.293 70 I C -0.505 175.502 176.117 -0.183 0.000 0.987 70 I CA -0.335 60.860 61.300 -0.175 0.000 1.185 70 I CB 1.518 39.466 38.000 -0.087 0.000 1.341 70 I HN 0.534 nan 8.210 nan 0.000 0.455 71 I N 6.819 127.282 120.570 -0.179 0.000 2.465 71 I HA 0.358 4.528 4.170 -0.001 0.000 0.291 71 I C -0.509 175.553 176.117 -0.093 0.000 1.014 71 I CA -0.730 60.481 61.300 -0.149 0.000 1.093 71 I CB 1.674 39.558 38.000 -0.194 0.000 1.267 71 I HN 0.535 nan 8.210 nan 0.000 0.431 72 K N 3.658 124.021 120.400 -0.062 0.000 2.258 72 K HA 0.521 4.841 4.320 -0.001 0.000 0.236 72 K C -0.121 176.463 176.600 -0.026 0.000 1.008 72 K CA -1.074 55.189 56.287 -0.040 0.000 0.869 72 K CB 0.714 33.196 32.500 -0.030 0.000 1.171 72 K HN 0.412 nan 8.250 nan 0.000 0.447 73 N N 0.691 119.382 118.700 -0.015 0.000 2.642 73 N HA -0.170 4.569 4.740 -0.001 0.000 0.269 73 N C -1.186 174.323 175.510 -0.002 0.000 1.073 73 N CA 0.282 53.331 53.050 -0.003 0.000 0.748 73 N CB -0.945 37.541 38.487 -0.002 0.000 0.894 73 N HN 0.624 nan 8.380 nan 0.000 0.548 74 L N 0.706 121.929 121.223 -0.001 0.000 2.456 74 L HA 0.129 4.469 4.340 -0.001 0.000 0.272 74 L C 1.162 178.042 176.870 0.016 0.000 1.189 74 L CA 0.437 55.277 54.840 0.001 0.000 0.846 74 L CB 0.464 42.520 42.059 -0.005 0.000 1.111 74 L HN 0.171 nan 8.230 nan 0.000 0.475 75 K N 2.129 122.537 120.400 0.014 0.000 2.259 75 K HA 0.301 4.621 4.320 -0.001 0.000 0.252 75 K C 0.600 177.211 176.600 0.018 0.000 0.936 75 K CA -0.879 55.420 56.287 0.020 0.000 0.810 75 K CB 2.026 34.538 32.500 0.018 0.000 1.143 75 K HN 0.318 nan 8.250 nan 0.000 0.427 76 I N 2.151 122.735 120.570 0.023 0.000 2.530 76 I HA -0.259 3.911 4.170 -0.001 0.000 0.257 76 I C 2.053 178.174 176.117 0.007 0.000 1.179 76 I CA 1.446 62.755 61.300 0.014 0.000 1.440 76 I CB -0.244 37.778 38.000 0.036 0.000 1.087 76 I HN 0.649 nan 8.210 nan 0.000 0.440 77 E N -0.414 119.795 120.200 0.015 0.000 2.502 77 E HA -0.115 4.235 4.350 -0.001 0.000 0.194 77 E C 0.433 177.049 176.600 0.026 0.000 1.062 77 E CA 0.502 56.911 56.400 0.014 0.000 0.867 77 E CB -0.293 29.415 29.700 0.014 0.000 0.888 77 E HN 0.456 nan 8.360 nan 0.000 0.510 78 D N 1.253 121.676 120.400 0.038 0.000 2.355 78 D HA 0.022 4.662 4.640 -0.001 0.000 0.218 78 D C -0.016 176.353 176.300 0.114 0.000 1.004 78 D CA 0.221 54.275 54.000 0.090 0.000 0.880 78 D CB 0.184 41.025 40.800 0.069 0.000 0.911 78 D HN -0.025 nan 8.370 nan 0.000 0.528 79 S N 1.478 117.199 115.700 0.034 0.000 2.525 79 S HA 0.226 4.695 4.470 -0.001 0.000 0.285 79 S C -0.013 174.579 174.600 -0.013 0.000 1.283 79 S CA 0.155 58.357 58.200 0.003 0.000 1.072 79 S CB 0.808 63.972 63.200 -0.060 0.000 0.867 79 S HN 0.221 nan 8.310 nan 0.000 0.492 80 D N 0.667 121.048 120.400 -0.032 0.000 2.926 80 D HA 0.139 4.779 4.640 -0.001 0.000 0.282 80 D C -1.204 174.925 176.300 -0.284 0.000 1.201 80 D CA -0.378 53.498 54.000 -0.205 0.000 0.735 80 D CB 0.911 41.491 40.800 -0.367 0.000 1.257 80 D HN 0.330 nan 8.370 nan 0.000 0.428 81 T N 1.837 116.219 114.554 -0.286 0.000 2.806 81 T HA 0.538 4.887 4.350 -0.001 0.000 0.290 81 T C -0.783 173.730 174.700 -0.311 0.000 0.966 81 T CA -0.021 61.975 62.100 -0.173 0.000 1.060 81 T CB 0.122 68.950 68.868 -0.066 0.000 0.927 81 T HN 0.137 nan 8.240 nan 0.000 0.485 82 Y N 1.960 122.340 120.300 0.133 0.000 2.468 82 Y HA 0.675 5.225 4.550 -0.000 0.000 0.342 82 Y C 0.036 176.071 175.900 0.226 0.000 1.021 82 Y CA -1.176 57.061 58.100 0.228 0.000 1.079 82 Y CB 1.272 39.938 38.460 0.345 0.000 1.226 82 Y HN 0.448 nan 8.280 nan 0.000 0.460 83 I N 1.911 122.670 120.570 0.315 0.000 2.545 83 I HA 0.379 4.549 4.170 -0.001 0.000 0.292 83 I C -1.111 174.896 176.117 -0.182 0.000 1.040 83 I CA -0.565 60.773 61.300 0.064 0.000 1.068 83 I CB 1.830 39.838 38.000 0.015 0.000 1.251 83 I HN 0.572 nan 8.210 nan 0.000 0.424 84 c N 5.494 123.784 118.600 -0.517 0.000 2.303 84 c HA 0.564 5.134 4.570 -0.001 0.000 0.326 84 c C -0.369 173.486 174.090 -0.391 0.000 1.285 84 c CA -0.226 55.580 56.329 -0.872 0.000 1.675 84 c CB -0.069 41.644 42.510 -1.328 0.000 2.289 84 c HN 0.817 nan 8.230 nan 0.000 0.512 85 E N 4.237 124.280 120.200 -0.261 0.000 2.185 85 E HA 0.473 4.822 4.350 -0.001 0.000 0.261 85 E C -1.185 175.252 176.600 -0.271 0.000 0.879 85 E CA -0.462 55.816 56.400 -0.203 0.000 0.756 85 E CB 1.966 31.597 29.700 -0.114 0.000 1.152 85 E HN 0.514 nan 8.360 nan 0.000 0.416 86 V N 3.703 123.458 119.914 -0.265 0.000 2.370 86 V HA 0.124 4.244 4.120 -0.001 0.000 0.283 86 V C 0.840 176.806 176.094 -0.213 0.000 1.023 86 V CA -0.141 61.967 62.300 -0.319 0.000 0.857 86 V CB 0.701 32.284 31.823 -0.400 0.000 0.985 86 V HN 0.955 nan 8.190 nan 0.000 0.443 87 E N 3.605 123.679 120.200 -0.209 0.000 3.360 87 E HA -0.328 4.021 4.350 -0.001 0.000 0.397 87 E C 0.275 176.799 176.600 -0.127 0.000 1.549 87 E CA 2.126 58.439 56.400 -0.145 0.000 1.539 87 E CB -0.475 29.167 29.700 -0.098 0.000 1.621 87 E HN 0.967 nan 8.360 nan 0.000 0.465 88 D N 1.353 121.699 120.400 -0.089 0.000 3.071 88 D HA 0.102 4.741 4.640 -0.001 0.000 0.259 88 D C -0.298 175.961 176.300 -0.069 0.000 1.331 88 D CA 0.011 53.965 54.000 -0.076 0.000 0.861 88 D CB 0.117 40.884 40.800 -0.055 0.000 1.059 88 D HN 0.350 nan 8.370 nan 0.000 0.486 89 Q N 0.477 120.224 119.800 -0.088 0.000 2.340 89 Q HA 0.385 4.725 4.340 -0.001 0.000 0.268 89 Q C -1.241 174.703 176.000 -0.094 0.000 1.031 89 Q CA -0.764 54.993 55.803 -0.076 0.000 0.804 89 Q CB 1.885 30.581 28.738 -0.070 0.000 1.286 89 Q HN -0.051 nan 8.270 nan 0.000 0.448 90 K N 2.083 122.439 120.400 -0.073 0.000 2.156 90 K HA 0.422 4.741 4.320 -0.001 0.000 0.250 90 K C -1.179 175.375 176.600 -0.077 0.000 0.955 90 K CA -0.506 55.733 56.287 -0.081 0.000 0.855 90 K CB 1.600 34.069 32.500 -0.052 0.000 1.101 90 K HN 0.527 nan 8.250 nan 0.000 0.434 91 E N 2.081 122.223 120.200 -0.097 0.000 2.378 91 E HA 0.084 4.434 4.350 -0.001 0.000 0.282 91 E C -1.529 175.049 176.600 -0.037 0.000 0.910 91 E CA -0.290 56.072 56.400 -0.064 0.000 0.816 91 E CB 1.519 31.166 29.700 -0.088 0.000 1.359 91 E HN 0.536 nan 8.360 nan 0.000 0.397 92 E N 1.764 121.973 120.200 0.016 0.000 2.229 92 E HA 0.324 4.674 4.350 -0.001 0.000 0.283 92 E C -0.685 175.989 176.600 0.123 0.000 1.030 92 E CA -0.433 56.006 56.400 0.065 0.000 0.836 92 E CB 2.015 31.743 29.700 0.047 0.000 1.068 92 E HN 0.058 nan 8.360 nan 0.000 0.401 93 V N 3.803 123.848 119.914 0.219 0.000 2.444 93 V HA 0.130 4.250 4.120 -0.001 0.000 0.294 93 V C -0.304 175.930 176.094 0.233 0.000 1.022 93 V CA -0.706 61.738 62.300 0.240 0.000 0.850 93 V CB 1.524 33.555 31.823 0.348 0.000 0.992 93 V HN 0.644 nan 8.190 nan 0.000 0.426 94 Q N 4.658 124.547 119.800 0.149 0.000 2.303 94 Q HA 0.619 4.959 4.340 -0.001 0.000 0.257 94 Q C -1.203 174.869 176.000 0.120 0.000 0.941 94 Q CA -0.606 55.270 55.803 0.122 0.000 0.931 94 Q CB 1.735 30.513 28.738 0.066 0.000 1.215 94 Q HN 0.674 nan 8.270 nan 0.000 0.437 95 L N 5.319 126.636 121.223 0.157 0.000 2.282 95 L HA 0.495 4.835 4.340 -0.001 0.000 0.288 95 L C -1.784 175.083 176.870 -0.005 0.000 1.033 95 L CA -0.297 54.601 54.840 0.096 0.000 0.807 95 L CB 1.155 43.312 42.059 0.163 0.000 1.209 95 L HN 0.787 nan 8.230 nan 0.000 0.423 96 L N 6.086 127.241 121.223 -0.113 0.000 2.325 96 L HA 0.607 4.947 4.340 -0.001 0.000 0.281 96 L C -0.914 175.627 176.870 -0.548 0.000 1.004 96 L CA -0.767 53.880 54.840 -0.322 0.000 0.823 96 L CB 1.947 43.805 42.059 -0.335 0.000 1.236 96 L HN 0.359 nan 8.230 nan 0.000 0.415 97 V N 3.347 122.951 119.914 -0.517 0.000 2.459 97 V HA 0.526 4.646 4.120 -0.001 0.000 0.295 97 V C -0.457 175.416 176.094 -0.369 0.000 1.029 97 V CA -0.486 61.585 62.300 -0.382 0.000 0.874 97 V CB 1.425 33.175 31.823 -0.122 0.000 0.985 97 V HN 0.370 nan 8.190 nan 0.000 0.438 98 F N 1.523 121.559 119.950 0.144 0.000 2.618 98 F HA 0.938 5.465 4.527 -0.001 0.000 0.332 98 F C 0.678 176.618 175.800 0.233 0.000 1.061 98 F CA -1.039 57.065 58.000 0.173 0.000 0.974 98 F CB 2.235 41.380 39.000 0.241 0.000 1.310 98 F HN 0.621 nan 8.300 nan 0.000 0.491 99 G N 0.558 109.552 108.800 0.323 0.000 2.719 99 G HA2 0.602 4.561 3.960 -0.001 0.000 0.298 99 G HA3 0.602 4.561 3.960 -0.001 0.000 0.298 99 G C -2.586 172.135 174.900 -0.298 0.000 1.411 99 G CA -0.650 44.505 45.100 0.091 0.000 0.991 99 G HN 0.613 nan 8.290 nan 0.000 0.509 100 L N 2.289 123.086 121.223 -0.710 0.000 2.342 100 L HA 0.725 5.064 4.340 -0.001 0.000 0.276 100 L C 0.473 177.129 176.870 -0.356 0.000 0.997 100 L CA -0.329 54.099 54.840 -0.687 0.000 0.838 100 L CB 1.816 43.182 42.059 -1.155 0.000 1.224 100 L HN 0.737 nan 8.230 nan 0.000 0.416 101 T N 2.077 116.504 114.554 -0.212 0.000 2.925 101 T HA 0.841 5.190 4.350 -0.001 0.000 0.285 101 T C -0.146 174.476 174.700 -0.130 0.000 1.021 101 T CA -0.388 61.631 62.100 -0.134 0.000 1.042 101 T CB 1.793 70.608 68.868 -0.088 0.000 1.037 101 T HN 0.782 nan 8.240 nan 0.000 0.481 102 A N 2.363 125.118 122.820 -0.109 0.000 2.412 102 A HA 0.395 4.715 4.320 -0.001 0.000 0.334 102 A C 0.897 178.428 177.584 -0.090 0.000 1.419 102 A CA -0.882 51.085 52.037 -0.117 0.000 0.930 102 A CB -0.645 18.279 19.000 -0.127 0.000 1.149 102 A HN 0.987 nan 8.150 nan 0.000 0.515 103 N N 0.992 119.641 118.700 -0.084 0.000 2.666 103 N HA -0.070 4.670 4.740 -0.001 0.000 0.194 103 N C 0.467 175.939 175.510 -0.062 0.000 1.220 103 N CA 0.192 53.203 53.050 -0.064 0.000 0.928 103 N CB 0.182 38.634 38.487 -0.058 0.000 0.997 103 N HN 0.497 nan 8.380 nan 0.000 0.447 104 S N 0.472 116.126 115.700 -0.077 0.000 2.618 104 S HA 0.131 4.600 4.470 -0.001 0.000 0.242 104 S C 0.945 175.510 174.600 -0.059 0.000 0.972 104 S CA 0.373 58.528 58.200 -0.075 0.000 1.004 104 S CB -0.628 62.510 63.200 -0.104 0.000 0.778 104 S HN 0.574 nan 8.310 nan 0.000 0.459 105 D N 1.352 121.726 120.400 -0.044 0.000 4.155 105 D HA -0.301 4.339 4.640 -0.001 0.000 0.308 105 D C 0.564 176.853 176.300 -0.018 0.000 0.633 105 D CA 2.194 56.179 54.000 -0.025 0.000 0.925 105 D CB -1.388 39.406 40.800 -0.010 0.000 0.383 105 D HN 0.492 nan 8.370 nan 0.000 0.318 106 T N -2.469 112.088 114.554 0.005 0.000 2.681 106 T HA 0.541 4.890 4.350 -0.001 0.000 0.296 106 T C -0.305 174.444 174.700 0.081 0.000 1.157 106 T CA 0.436 62.551 62.100 0.026 0.000 1.025 106 T CB 1.546 70.436 68.868 0.035 0.000 1.441 106 T HN 1.542 nan 8.240 nan 0.000 0.504 107 H N 0.571 119.630 119.070 -0.019 0.000 3.074 107 H HA -0.133 4.422 4.556 -0.001 0.000 0.321 107 H C -1.600 173.717 175.328 -0.018 0.000 0.981 107 H CA 0.006 56.045 56.048 -0.014 0.000 1.019 107 H CB -0.715 29.040 29.762 -0.011 0.000 1.593 107 H HN 0.376 nan 8.280 nan 0.000 0.355 108 L N 6.549 127.627 121.223 -0.241 0.000 2.307 108 L HA 0.419 4.759 4.340 -0.001 0.000 0.284 108 L C 0.014 176.712 176.870 -0.287 0.000 1.023 108 L CA -0.877 53.801 54.840 -0.270 0.000 0.810 108 L CB 1.539 43.513 42.059 -0.142 0.000 1.231 108 L HN 0.337 nan 8.230 nan 0.000 0.423 109 L N 3.407 124.452 121.223 -0.297 0.000 2.334 109 L HA 0.335 4.674 4.340 -0.001 0.000 0.275 109 L C 0.352 177.174 176.870 -0.080 0.000 1.036 109 L CA -0.473 54.261 54.840 -0.175 0.000 0.807 109 L CB 1.284 43.241 42.059 -0.170 0.000 1.231 109 L HN 0.579 nan 8.230 nan 0.000 0.438 110 Q N 2.070 121.849 119.800 -0.036 0.000 2.333 110 Q HA 0.013 4.353 4.340 -0.001 0.000 0.299 110 Q C 0.800 176.790 176.000 -0.016 0.000 1.067 110 Q CA 1.104 56.898 55.803 -0.014 0.000 0.943 110 Q CB 0.490 29.230 28.738 0.003 0.000 1.233 110 Q HN 0.911 nan 8.270 nan 0.000 0.401 111 G N 2.341 111.137 108.800 -0.007 0.000 2.176 111 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.253 111 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.253 111 G C 0.109 174.999 174.900 -0.017 0.000 0.979 111 G CA 0.464 45.560 45.100 -0.007 0.000 0.641 111 G HN 0.677 nan 8.290 nan 0.000 0.530 112 Q N 0.397 120.177 119.800 -0.033 0.000 2.312 112 Q HA 0.556 4.896 4.340 -0.001 0.000 0.236 112 Q C 0.029 176.005 176.000 -0.041 0.000 0.965 112 Q CA -0.012 55.763 55.803 -0.047 0.000 0.894 112 Q CB 0.893 29.583 28.738 -0.080 0.000 1.225 112 Q HN 0.288 nan 8.270 nan 0.000 0.478 113 S N 1.339 117.014 115.700 -0.043 0.000 2.537 113 S HA 0.331 4.801 4.470 -0.001 0.000 0.275 113 S C -0.751 173.808 174.600 -0.068 0.000 1.272 113 S CA -0.615 57.561 58.200 -0.041 0.000 1.050 113 S CB 0.618 63.797 63.200 -0.034 0.000 0.961 113 S HN 0.352 nan 8.310 nan 0.000 0.496 114 L N 3.421 124.594 121.223 -0.083 0.000 2.295 114 L HA 0.624 4.963 4.340 -0.001 0.000 0.285 114 L C -0.001 176.795 176.870 -0.124 0.000 1.035 114 L CA 0.227 54.985 54.840 -0.137 0.000 0.806 114 L CB 1.590 43.505 42.059 -0.240 0.000 1.214 114 L HN 0.610 nan 8.230 nan 0.000 0.426 115 T N 5.699 120.182 114.554 -0.118 0.000 2.812 115 T HA 0.729 5.078 4.350 -0.001 0.000 0.282 115 T C -0.862 173.768 174.700 -0.116 0.000 0.990 115 T CA -0.434 61.606 62.100 -0.099 0.000 0.960 115 T CB 0.313 69.139 68.868 -0.070 0.000 0.948 115 T HN 0.427 nan 8.240 nan 0.000 0.438 116 L N 4.061 125.213 121.223 -0.118 0.000 2.319 116 L HA 0.847 5.187 4.340 -0.001 0.000 0.267 116 L C 0.360 177.167 176.870 -0.105 0.000 1.011 116 L CA -0.810 53.953 54.840 -0.129 0.000 0.818 116 L CB 2.084 44.053 42.059 -0.151 0.000 1.316 116 L HN 0.722 nan 8.230 nan 0.000 0.432 117 T N -0.453 114.033 114.554 -0.113 0.000 2.916 117 T HA 0.644 4.993 4.350 -0.001 0.000 0.298 117 T C -0.903 173.726 174.700 -0.118 0.000 1.031 117 T CA -0.552 61.492 62.100 -0.094 0.000 0.993 117 T CB 1.526 70.352 68.868 -0.070 0.000 1.045 117 T HN 0.557 nan 8.240 nan 0.000 0.454 118 L N 1.834 122.991 121.223 -0.109 0.000 2.276 118 L HA 0.536 4.876 4.340 -0.001 0.000 0.286 118 L C 0.082 176.924 176.870 -0.046 0.000 1.061 118 L CA -0.191 54.575 54.840 -0.124 0.000 0.807 118 L CB 0.752 42.726 42.059 -0.141 0.000 1.177 118 L HN 0.718 nan 8.230 nan 0.000 0.429 119 E N 3.223 123.418 120.200 -0.009 0.000 2.259 119 E HA 0.472 4.821 4.350 -0.001 0.000 0.281 119 E C -0.966 175.741 176.600 0.178 0.000 1.027 119 E CA -0.268 56.167 56.400 0.059 0.000 0.838 119 E CB 1.092 30.821 29.700 0.049 0.000 1.066 119 E HN 0.795 nan 8.360 nan 0.000 0.401 120 S N 3.056 118.867 115.700 0.185 0.000 2.588 120 S HA 0.470 4.940 4.470 -0.001 0.000 0.275 120 S C -2.754 171.950 174.600 0.173 0.000 1.130 120 S CA -1.670 56.725 58.200 0.325 0.000 0.855 120 S CB 1.594 65.034 63.200 0.401 0.000 1.116 120 S HN 0.333 nan 8.310 nan 0.000 0.472 121 P HA 0.207 nan 4.420 nan 0.000 0.261 121 P C -2.005 175.336 177.300 0.067 0.000 1.203 121 P CA -0.819 62.311 63.100 0.050 0.000 0.767 121 P CB -0.356 31.337 31.700 -0.013 0.000 0.785 122 P HA -0.187 nan 4.420 nan 0.000 0.221 122 P C 1.032 178.353 177.300 0.036 0.000 1.153 122 P CA 1.805 64.928 63.100 0.038 0.000 0.858 122 P CB -0.277 31.438 31.700 0.024 0.000 0.783 123 G N -1.109 107.709 108.800 0.030 0.000 3.286 123 G HA2 0.424 4.384 3.960 -0.001 0.000 0.303 123 G HA3 0.424 4.384 3.960 -0.001 0.000 0.303 123 G C -0.937 173.990 174.900 0.045 0.000 0.974 123 G CA 0.002 45.118 45.100 0.027 0.000 1.635 123 G HN 0.046 nan 8.290 nan 0.000 0.535 124 S N -0.572 115.168 115.700 0.066 0.000 2.668 124 S HA -0.011 4.458 4.470 -0.001 0.000 0.789 124 S C -0.354 174.336 174.600 0.150 0.000 0.773 124 S CA -0.784 57.473 58.200 0.096 0.000 1.581 124 S CB -0.887 62.371 63.200 0.097 0.000 1.142 124 S HN 0.864 nan 8.310 nan 0.000 0.230 125 S N 3.240 119.011 115.700 0.118 0.000 2.549 125 S HA 0.965 5.435 4.470 -0.001 0.000 0.280 125 S C -2.553 172.079 174.600 0.054 0.000 1.109 125 S CA -1.113 57.150 58.200 0.105 0.000 0.905 125 S CB 2.384 65.622 63.200 0.064 0.000 1.081 125 S HN 0.610 nan 8.310 nan 0.000 0.477 126 P HA 0.685 nan 4.420 nan 0.000 0.332 126 P C -1.384 175.872 177.300 -0.074 0.000 1.233 126 P CA -0.944 62.118 63.100 -0.062 0.000 0.836 126 P CB 1.175 32.752 31.700 -0.204 0.000 1.369 127 S N -0.620 115.038 115.700 -0.071 0.000 2.519 127 S HA 0.517 4.987 4.470 -0.001 0.000 0.309 127 S C -0.276 174.287 174.600 -0.061 0.000 1.100 127 S CA -0.510 57.660 58.200 -0.051 0.000 1.059 127 S CB 0.819 64.006 63.200 -0.022 0.000 1.008 127 S HN 0.185 nan 8.310 nan 0.000 0.478 128 V N 3.539 123.419 119.914 -0.056 0.000 2.617 128 V HA 0.662 4.781 4.120 -0.001 0.000 0.298 128 V C -0.257 175.835 176.094 -0.003 0.000 1.048 128 V CA -0.778 61.498 62.300 -0.040 0.000 0.964 128 V CB 1.328 33.115 31.823 -0.060 0.000 1.004 128 V HN 0.942 nan 8.190 nan 0.000 0.466 129 Q N 2.578 122.393 119.800 0.024 0.000 2.526 129 Q HA 0.491 4.830 4.340 -0.001 0.000 0.238 129 Q C -1.241 174.802 176.000 0.071 0.000 0.866 129 Q CA -0.380 55.446 55.803 0.039 0.000 0.801 129 Q CB 0.853 29.606 28.738 0.026 0.000 1.380 129 Q HN 0.616 nan 8.270 nan 0.000 0.446 130 c N 1.871 120.536 118.600 0.107 0.000 2.403 130 c HA 0.805 5.375 4.570 -0.001 0.000 0.361 130 c C -0.078 174.100 174.090 0.148 0.000 1.274 130 c CA -0.609 55.830 56.329 0.183 0.000 2.433 130 c CB 0.629 43.314 42.510 0.292 0.000 2.323 130 c HN 0.872 nan 8.230 nan 0.000 0.614 131 R N 0.553 121.143 120.500 0.149 0.000 2.515 131 R HA 0.427 4.767 4.340 -0.001 0.000 0.291 131 R C -0.283 175.719 176.300 -0.496 0.000 1.046 131 R CA 0.105 56.139 56.100 -0.109 0.000 0.914 131 R CB 1.668 31.923 30.300 -0.076 0.000 1.191 131 R HN 0.957 nan 8.270 nan 0.000 0.435 132 S N 2.689 117.729 115.700 -1.101 0.000 2.600 132 S HA 0.264 4.734 4.470 -0.001 0.000 0.265 132 S C -1.484 172.553 174.600 -0.938 0.000 1.325 132 S CA -0.875 56.139 58.200 -1.976 0.000 1.002 132 S CB 0.817 63.166 63.200 -1.420 0.000 0.921 132 S HN 0.424 nan 8.310 nan 0.000 0.554 133 P HA 0.056 nan 4.420 nan 0.000 0.228 133 P C 0.252 177.425 177.300 -0.212 0.000 1.151 133 P CA 0.913 63.827 63.100 -0.310 0.000 0.770 133 P CB -0.021 31.600 31.700 -0.133 0.000 0.786 134 R N -1.159 119.197 120.500 -0.241 0.000 2.647 134 R HA 0.496 4.836 4.340 -0.001 0.000 0.295 134 R C 0.530 176.739 176.300 -0.151 0.000 1.267 134 R CA 0.297 56.307 56.100 -0.150 0.000 1.386 134 R CB 0.555 30.800 30.300 -0.091 0.000 1.309 134 R HN 0.174 nan 8.270 nan 0.000 0.692 135 G N 0.715 109.403 108.800 -0.186 0.000 2.145 135 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.203 135 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.203 135 G C -1.332 173.467 174.900 -0.167 0.000 1.096 135 G CA -0.460 44.552 45.100 -0.147 0.000 1.282 135 G HN 0.333 nan 8.290 nan 0.000 0.474 136 K N 1.343 121.658 120.400 -0.141 0.000 2.539 136 K HA -0.048 4.272 4.320 -0.001 0.000 0.271 136 K C -0.601 175.919 176.600 -0.133 0.000 1.004 136 K CA 1.402 57.623 56.287 -0.111 0.000 1.117 136 K CB -0.238 32.215 32.500 -0.078 0.000 0.815 136 K HN 0.457 nan 8.250 nan 0.000 0.481 137 N N 4.585 123.245 118.700 -0.066 0.000 2.621 137 N HA 0.158 4.898 4.740 -0.001 0.000 0.237 137 N C -0.419 175.098 175.510 0.012 0.000 0.997 137 N CA -0.570 52.459 53.050 -0.036 0.000 0.918 137 N CB 1.002 39.474 38.487 -0.025 0.000 1.122 137 N HN 0.616 nan 8.380 nan 0.000 0.510 138 I N 1.807 122.412 120.570 0.059 0.000 2.529 138 I HA 0.092 4.261 4.170 -0.001 0.000 0.284 138 I C -0.908 175.247 176.117 0.064 0.000 1.082 138 I CA 0.119 61.465 61.300 0.076 0.000 1.406 138 I CB 0.649 38.727 38.000 0.130 0.000 1.405 138 I HN 0.395 nan 8.210 nan 0.000 0.548 139 Q N 6.098 125.921 119.800 0.038 0.000 2.359 139 Q HA 0.841 5.180 4.340 -0.001 0.000 0.274 139 Q C -0.548 175.459 176.000 0.013 0.000 1.074 139 Q CA -0.748 55.070 55.803 0.026 0.000 0.810 139 Q CB 2.011 30.759 28.738 0.017 0.000 1.342 139 Q HN 0.847 nan 8.270 nan 0.000 0.427 140 G N -0.192 108.609 108.800 0.002 0.000 2.827 140 G HA2 0.683 4.643 3.960 -0.001 0.000 0.202 140 G HA3 0.683 4.643 3.960 -0.001 0.000 0.202 140 G C -0.555 174.334 174.900 -0.018 0.000 1.185 140 G CA -0.105 44.991 45.100 -0.006 0.000 0.920 140 G HN 0.748 nan 8.290 nan 0.000 0.550 141 G N -0.709 108.078 108.800 -0.022 0.000 3.345 141 G HA2 0.375 4.334 3.960 -0.001 0.000 0.202 141 G HA3 0.375 4.334 3.960 -0.001 0.000 0.202 141 G C 1.139 176.014 174.900 -0.043 0.000 1.740 141 G CA 0.884 45.966 45.100 -0.030 0.000 0.806 141 G HN 0.728 nan 8.290 nan 0.000 0.718 142 K N -0.210 120.168 120.400 -0.036 0.000 2.365 142 K HA 0.086 4.406 4.320 -0.001 0.000 0.199 142 K C -0.234 176.339 176.600 -0.045 0.000 1.045 142 K CA 0.979 57.241 56.287 -0.041 0.000 0.962 142 K CB -0.032 32.454 32.500 -0.023 0.000 0.759 142 K HN 0.234 nan 8.250 nan 0.000 0.469 143 T N 1.941 116.472 114.554 -0.038 0.000 2.881 143 T HA 0.440 4.790 4.350 -0.001 0.000 0.290 143 T C -0.892 173.786 174.700 -0.036 0.000 1.000 143 T CA -0.795 61.281 62.100 -0.041 0.000 0.978 143 T CB 1.660 70.508 68.868 -0.033 0.000 0.997 143 T HN 0.010 nan 8.240 nan 0.000 0.443 144 L N 2.024 123.221 121.223 -0.043 0.000 2.333 144 L HA 0.810 5.150 4.340 -0.001 0.000 0.269 144 L C -0.120 176.730 176.870 -0.034 0.000 1.010 144 L CA -0.849 53.974 54.840 -0.028 0.000 0.818 144 L CB 2.127 44.173 42.059 -0.023 0.000 1.306 144 L HN 0.618 nan 8.230 nan 0.000 0.430 145 S N 0.720 116.412 115.700 -0.014 0.000 2.543 145 S HA 0.441 4.911 4.470 -0.001 0.000 0.271 145 S C -0.755 173.850 174.600 0.007 0.000 1.148 145 S CA -0.444 57.745 58.200 -0.020 0.000 0.914 145 S CB 2.564 65.751 63.200 -0.022 0.000 1.096 145 S HN 0.256 nan 8.310 nan 0.000 0.471 146 V N 3.791 123.705 119.914 -0.000 0.000 2.239 146 V HA 0.174 4.294 4.120 -0.001 0.000 0.267 146 V C 1.393 177.498 176.094 0.018 0.000 1.056 146 V CA -0.179 62.146 62.300 0.042 0.000 0.830 146 V CB 0.167 32.039 31.823 0.082 0.000 1.090 146 V HN 1.114 nan 8.190 nan 0.000 0.459 147 S N 2.860 118.570 115.700 0.016 0.000 2.426 147 S HA -0.308 4.162 4.470 -0.001 0.000 0.253 147 S C 0.807 175.410 174.600 0.005 0.000 1.104 147 S CA 1.978 60.182 58.200 0.006 0.000 1.158 147 S CB -0.267 62.940 63.200 0.011 0.000 1.043 147 S HN 0.898 nan 8.310 nan 0.000 0.443 148 Q N -0.009 119.802 119.800 0.018 0.000 2.284 148 Q HA 0.647 4.987 4.340 -0.001 0.000 0.269 148 Q C -1.453 174.567 176.000 0.033 0.000 1.026 148 Q CA -0.794 55.018 55.803 0.015 0.000 0.831 148 Q CB 1.337 30.082 28.738 0.011 0.000 1.322 148 Q HN 0.470 nan 8.270 nan 0.000 0.419 149 L N 1.695 122.934 121.223 0.027 0.000 2.431 149 L HA 0.583 4.923 4.340 -0.001 0.000 0.260 149 L C 0.107 177.005 176.870 0.046 0.000 1.098 149 L CA -0.832 54.041 54.840 0.055 0.000 0.800 149 L CB 1.211 43.298 42.059 0.046 0.000 1.210 149 L HN 0.652 nan 8.230 nan 0.000 0.465 150 E N 0.641 120.879 120.200 0.063 0.000 2.293 150 E HA 0.244 4.594 4.350 -0.001 0.000 0.270 150 E C 0.613 177.243 176.600 0.049 0.000 0.879 150 E CA -0.664 55.763 56.400 0.044 0.000 0.756 150 E CB 2.334 32.056 29.700 0.038 0.000 1.208 150 E HN 0.516 nan 8.360 nan 0.000 0.428 151 L N 1.404 122.648 121.223 0.036 0.000 2.230 151 L HA -0.321 4.019 4.340 -0.001 0.000 0.217 151 L C 2.343 179.241 176.870 0.046 0.000 1.090 151 L CA 2.117 56.980 54.840 0.038 0.000 0.771 151 L CB -0.419 41.656 42.059 0.028 0.000 0.892 151 L HN 0.619 nan 8.230 nan 0.000 0.438 152 Q N -0.612 119.213 119.800 0.041 0.000 2.364 152 Q HA -0.172 4.168 4.340 -0.001 0.000 0.207 152 Q C 1.053 177.087 176.000 0.056 0.000 0.970 152 Q CA 1.578 57.402 55.803 0.034 0.000 0.888 152 Q CB -0.043 28.703 28.738 0.014 0.000 0.951 152 Q HN 0.428 nan 8.270 nan 0.000 0.469 153 D N 0.570 121.039 120.400 0.116 0.000 2.339 153 D HA 0.049 4.688 4.640 -0.001 0.000 0.217 153 D C -0.318 176.143 176.300 0.269 0.000 1.050 153 D CA 0.216 54.350 54.000 0.224 0.000 0.856 153 D CB 0.248 41.292 40.800 0.408 0.000 0.922 153 D HN 0.191 nan 8.370 nan 0.000 0.518 154 S N 0.559 116.349 115.700 0.151 0.000 2.546 154 S HA 0.441 4.910 4.470 -0.001 0.000 0.290 154 S C 0.931 175.615 174.600 0.141 0.000 1.290 154 S CA 0.091 58.369 58.200 0.130 0.000 1.069 154 S CB 1.463 64.709 63.200 0.078 0.000 0.846 154 S HN 0.456 nan 8.310 nan 0.000 0.495 155 G N 0.995 109.897 108.800 0.169 0.000 2.534 155 G HA2 0.384 4.344 3.960 -0.001 0.000 0.142 155 G HA3 0.384 4.344 3.960 -0.001 0.000 0.142 155 G C -0.851 174.167 174.900 0.197 0.000 1.178 155 G CA -0.063 45.125 45.100 0.146 0.000 1.037 155 G HN 1.010 nan 8.290 nan 0.000 0.474 156 T N -0.126 114.547 114.554 0.198 0.000 3.050 156 T HA 0.570 4.919 4.350 -0.001 0.000 0.310 156 T C -1.402 173.458 174.700 0.268 0.000 0.978 156 T CA -0.211 62.024 62.100 0.225 0.000 1.013 156 T CB 0.366 69.308 68.868 0.123 0.000 1.000 156 T HN 0.559 nan 8.240 nan 0.000 0.447 157 W N 2.554 123.866 121.300 0.021 0.000 2.260 157 W HA 0.666 5.325 4.660 -0.001 0.000 0.366 157 W C 0.280 176.821 176.519 0.037 0.000 1.315 157 W CA -0.538 56.821 57.345 0.022 0.000 1.458 157 W CB 0.847 30.316 29.460 0.016 0.000 1.255 157 W HN 0.528 nan 8.180 nan 0.000 0.671 158 T N 1.436 116.166 114.554 0.293 0.000 2.949 158 T HA 0.384 4.734 4.350 -0.001 0.000 0.300 158 T C -0.883 173.938 174.700 0.202 0.000 0.988 158 T CA -0.637 61.584 62.100 0.201 0.000 0.993 158 T CB 0.379 69.317 68.868 0.116 0.000 0.984 158 T HN 0.271 nan 8.240 nan 0.000 0.442 159 c N 1.998 120.729 118.600 0.220 0.000 2.351 159 c HA 0.844 5.413 4.570 -0.001 0.000 0.359 159 c C 0.924 175.134 174.090 0.201 0.000 1.193 159 c CA -0.490 55.955 56.329 0.193 0.000 2.270 159 c CB 1.199 43.803 42.510 0.156 0.000 2.369 159 c HN 0.850 nan 8.230 nan 0.000 0.553 160 T N 1.679 116.317 114.554 0.140 0.000 2.840 160 T HA 0.538 4.887 4.350 -0.001 0.000 0.287 160 T C -0.836 173.911 174.700 0.078 0.000 0.991 160 T CA -0.147 62.017 62.100 0.108 0.000 0.964 160 T CB 0.778 69.684 68.868 0.063 0.000 0.954 160 T HN 0.463 nan 8.240 nan 0.000 0.438 161 V N 5.897 125.862 119.914 0.084 0.000 2.435 161 V HA 0.622 4.742 4.120 -0.001 0.000 0.290 161 V C -0.399 175.680 176.094 -0.025 0.000 1.030 161 V CA -0.792 61.488 62.300 -0.035 0.000 0.881 161 V CB 1.618 33.367 31.823 -0.122 0.000 0.983 161 V HN 0.710 nan 8.190 nan 0.000 0.445 162 L N 4.440 125.634 121.223 -0.047 0.000 2.372 162 L HA 0.558 4.898 4.340 -0.001 0.000 0.274 162 L C -0.521 176.366 176.870 0.027 0.000 0.988 162 L CA 0.095 54.941 54.840 0.011 0.000 0.833 162 L CB 1.557 43.624 42.059 0.013 0.000 1.236 162 L HN 0.589 nan 8.230 nan 0.000 0.410 163 Q N 4.413 124.272 119.800 0.099 0.000 2.304 163 Q HA 0.474 4.814 4.340 -0.001 0.000 0.270 163 Q C -0.787 175.282 176.000 0.115 0.000 1.035 163 Q CA -0.687 55.200 55.803 0.139 0.000 0.781 163 Q CB 2.317 31.231 28.738 0.292 0.000 1.261 163 Q HN 0.769 nan 8.270 nan 0.000 0.444 164 N N 0.706 119.457 118.700 0.085 0.000 6.750 164 N HA -0.273 4.466 4.740 -0.001 0.000 0.412 164 N C 0.345 175.890 175.510 0.057 0.000 0.937 164 N CA 1.184 54.274 53.050 0.067 0.000 1.334 164 N CB -0.479 38.052 38.487 0.074 0.000 0.815 164 N HN 0.721 nan 8.380 nan 0.000 0.330 165 Q N -0.120 119.708 119.800 0.048 0.000 2.491 165 Q HA 0.106 4.445 4.340 -0.001 0.000 0.214 165 Q C -0.036 175.991 176.000 0.045 0.000 0.970 165 Q CA 0.652 56.479 55.803 0.041 0.000 0.960 165 Q CB -0.005 28.752 28.738 0.032 0.000 0.996 165 Q HN 0.275 nan 8.270 nan 0.000 0.524 166 K N 2.050 122.486 120.400 0.060 0.000 2.102 166 K HA 0.402 4.722 4.320 -0.001 0.000 0.244 166 K C -0.187 176.457 176.600 0.073 0.000 1.021 166 K CA -0.435 55.892 56.287 0.067 0.000 0.913 166 K CB 0.595 33.146 32.500 0.084 0.000 1.062 166 K HN 0.204 nan 8.250 nan 0.000 0.485 167 K N -2.231 118.211 120.400 0.069 0.000 2.589 167 K HA 0.438 4.757 4.320 -0.001 0.000 0.265 167 K C -1.592 175.034 176.600 0.044 0.000 0.935 167 K CA -0.946 55.380 56.287 0.065 0.000 0.850 167 K CB 1.413 33.937 32.500 0.041 0.000 1.372 167 K HN 0.252 nan 8.250 nan 0.000 0.420 168 V N 0.832 120.772 119.914 0.044 0.000 3.103 168 V HA 0.612 4.732 4.120 -0.001 0.000 0.318 168 V C -1.219 174.809 176.094 -0.111 0.000 1.114 168 V CA -0.462 61.805 62.300 -0.055 0.000 1.020 168 V CB 1.886 33.688 31.823 -0.036 0.000 1.085 168 V HN 0.933 nan 8.190 nan 0.000 0.446 169 E N 2.122 122.168 120.200 -0.256 0.000 2.278 169 E HA 0.453 4.802 4.350 -0.001 0.000 0.272 169 E C -2.087 174.393 176.600 -0.199 0.000 0.890 169 E CA -0.463 55.864 56.400 -0.121 0.000 0.770 169 E CB 1.630 31.304 29.700 -0.043 0.000 1.212 169 E HN 0.514 nan 8.360 nan 0.000 0.415 170 F N 2.385 122.363 119.950 0.046 0.000 2.480 170 F HA 0.492 5.018 4.527 -0.000 0.000 0.329 170 F C 0.310 176.144 175.800 0.055 0.000 1.091 170 F CA -0.753 57.274 58.000 0.046 0.000 0.972 170 F CB 1.662 40.686 39.000 0.039 0.000 1.150 170 F HN 0.100 nan 8.300 nan 0.000 0.467 171 K N 3.946 124.486 120.400 0.233 0.000 2.559 171 K HA 0.477 4.797 4.320 -0.001 0.000 0.249 171 K C -1.230 175.460 176.600 0.149 0.000 0.958 171 K CA -0.509 55.883 56.287 0.175 0.000 0.901 171 K CB 2.381 34.954 32.500 0.122 0.000 1.124 171 K HN 0.661 nan 8.250 nan 0.000 0.437 172 I N 1.185 121.838 120.570 0.139 0.000 2.460 172 I HA 0.316 4.486 4.170 -0.001 0.000 0.298 172 I C -1.059 175.111 176.117 0.089 0.000 0.989 172 I CA -0.472 60.874 61.300 0.077 0.000 1.173 172 I CB 1.339 39.341 38.000 0.003 0.000 1.338 172 I HN 0.418 nan 8.210 nan 0.000 0.456 173 D N 7.481 127.919 120.400 0.064 0.000 2.233 173 D HA 0.451 5.091 4.640 -0.001 0.000 0.240 173 D C -0.642 175.677 176.300 0.031 0.000 1.074 173 D CA 0.207 54.257 54.000 0.084 0.000 0.838 173 D CB 1.778 42.621 40.800 0.072 0.000 1.124 173 D HN 0.323 nan 8.370 nan 0.000 0.475 174 I N 2.011 122.605 120.570 0.040 0.000 2.392 174 I HA 0.220 4.390 4.170 -0.001 0.000 0.295 174 I C -0.607 175.525 176.117 0.025 0.000 0.985 174 I CA -0.663 60.615 61.300 -0.036 0.000 1.221 174 I CB 1.785 39.680 38.000 -0.175 0.000 1.366 174 I HN 0.095 nan 8.210 nan 0.000 0.467 175 V N 7.412 127.329 119.914 0.005 0.000 2.326 175 V HA 0.368 4.488 4.120 -0.001 0.000 0.281 175 V C -0.298 175.805 176.094 0.016 0.000 1.015 175 V CA -0.821 61.496 62.300 0.029 0.000 0.823 175 V CB 1.151 32.996 31.823 0.037 0.000 1.009 175 V HN 0.371 nan 8.190 nan 0.000 0.436 176 V N 6.481 126.412 119.914 0.029 0.000 2.432 176 V HA 0.513 4.633 4.120 -0.001 0.000 0.275 176 V C -0.056 176.051 176.094 0.021 0.000 1.043 176 V CA -0.425 61.881 62.300 0.010 0.000 0.925 176 V CB 1.203 33.041 31.823 0.025 0.000 0.985 176 V HN 0.649 nan 8.190 nan 0.000 0.466 177 L N 3.718 124.948 121.223 0.012 0.000 2.342 177 L HA 0.844 5.184 4.340 -0.001 0.000 0.271 177 L C 0.635 177.525 176.870 0.034 0.000 1.008 177 L CA -0.522 54.343 54.840 0.042 0.000 0.818 177 L CB 1.724 43.839 42.059 0.093 0.000 1.296 177 L HN 0.754 nan 8.230 nan 0.000 0.427 178 A N 0.000 122.842 122.820 0.037 0.000 2.254 178 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 178 A CA 0.000 52.056 52.037 0.031 0.000 0.836 178 A CB 0.000 19.016 19.000 0.026 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486